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CAS 100958-73-4 Benzothiazole, 2,7-diamino- (6CI) molecular structure lightbox
CAS RN: 100958-73-4

Benzothiazole, 2,7-diamino- (6CI)

  • Product code: SSC-001741
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 100958-73-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

100958-73-4 / 1,3-benzothiazole-2,7-diamine

Benzo[d]thiazole-2,7-diamine | 2,7-Benzothiazolediamine | 1,3-benzothiazole-2,7-diamine

Standard CAS: 100958-73-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100958-73-4
Multi CAS
No
Molecular Formula
C7H7N3S
Molecular Weight
165.220000
Exact Mass
165.036068
SMILES
C1=CC(=C2C(=C1)N=C(S2)N)N
InChI
InChI=1S/C7H7N3S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
InChIKey
BJZBFOHPOBJSPA-UHFFFAOYSA-N
Synonyms
Benzo[d]thiazole-2,7-diamine 2,7-Benzothiazolediamine 1,3-benzothiazole-2,7-diamine 2,7-DIAMINOBENZOTHIAZOLE MFCD16619219

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.44
TPSA
64.93

LogP / Solubility

WLOGP
1.46
MLOGP
1.28
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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